2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl octadeca-9,12,15-trienoate

• ChemBase ID: 102875
• Molecular Formular: C45H74O2
• Molecular Mass: 647.06786
• Monoisotopic Mass: 646.56888161
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C
• Canonical SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C45H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h8-9,11-12,14-15,26,35-36,38-42H,7,10,13,16-25,27-34H2,1-6H3
• InChIKey: FYMCIBHUFSIWCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl octadeca-9,12,15-trienoate
• IUPAC Traditional name: 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl octadeca-9,12,15-trienoate
• Synonyms: CHOLESTERYL LINOLENATE

Database IDs

• CAS Number: 2545-22-4
• EC Number: 219-824-9
• PubChem SID: 162090096
• PubChem CID: 5379500

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 13.837316
• LogD (pH = 7.4): 13.837316
• Log P: 13.837316
• Molar Refractivity: 206.7597 cm^3
• Polarizability: 80.61435 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02104871

Purity: 99%
White waxy crystalline solid.
Mesomorphic liquid crystal.